molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea

C23H28N6O — CID 160659787

About molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea

molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea (PubChem CID 160659787) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea
• PubChem CID: 160659787
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea
• SMILES: O=C(Nc1ccccc1)Nc1cccc(C2CCN(c3ncnc4[nH]ccc34)C2)c1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H22N6O.3H2/c30-23(27-18-6-2-1-3-7-18)28-19-8-4-5-16(13-19)17-10-12-29(14-17)22-20-9-11-24-21(20)25-15-26-22;;;/h1-9,11,13,15,17H,10,12,14H2,(H,24,25,26)(H2,27,28,30);3*1H
• InChIKey: RLNFIRVEXDQENW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea?

The IUPAC name of molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea (CID 160659787) is molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea.

What is the SMILES notation for molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea?

The canonical SMILES for molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea is O=C(Nc1ccccc1)Nc1cccc(C2CCN(c3ncnc4[nH]ccc34)C2)c1.[H][H].[H][H].[H][H].

What is the InChIKey of molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea?

The InChIKey is RLNFIRVEXDQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O.3H2/c30-23(27-18-6-2-1-3-7-18)28-19-8-4-5-16(13-19)17-10-12-29(14-17)22-20-9-11-24-21(20)25-15-26-22;;;/h1-9,11,13,15,17H,10,12,14H2,(H,24,25,26)(H2,27,28,30);3*1H.

What are the key properties of molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea?

molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea has a molecular weight of 404.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea is sourced from PubChem (CID 160659787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).